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Dielectric Properties of Nanoconfined Water from Ab Initio Thermopotentiostat Molecular Dynamics.

Florian DeißenbeckStefan Wippermann
Published in: Journal of chemical theory and computation (2023)
We discuss how to include our recently proposed thermopotentiostat technique [Deissenbeck et al. Phys. Rev. Lett. 2021, 126, 136803] into any existing ab initio molecular dynamics (AIMD) package. Using thermopotentiostat AIMD simulations in the canonical NVTΦ ensemble at a constant electrode potential, we compute the polarization bound charge and dielectric response of interfacial water from first principles.
Keyphrases
  • molecular dynamics
  • density functional theory
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